(1S)-6,6-dichloro-3-methyl-2-propan-2-yl-3-azabicyclo[3.1.0]hexane

C9H15Cl2N — CID 134421953

IUPAC(1S)-6,6-dichloro-3-methyl-2-propan-2-yl-3-azabicyclo[3.1.0]hexane
SMILESCC(C)C1[C@@H]2C(CN1C)C2(Cl)Cl
InChIInChI=1S/C9H15Cl2N/c1-5(2)8-7-6(4-12(8)3)9(7,10)11/h5-8H,4H2,1-3H3/t6?,7-,8?/m0/s1
InChIKeyKJCAFGVXOMUDNV-WTIBDHCWSA-N
MW208.13 g/mol
LogP2.38
Rot. Bonds1

About (1S)-6,6-dichloro-3-methyl-2-propan-2-yl-3-azabicyclo[3.1.0]hexane

(1S)-6,6-dichloro-3-methyl-2-propan-2-yl-3-azabicyclo[3.1.0]hexane (PubChem CID 134421953) has the molecular formula C9H15Cl2N and a molecular weight of 208.13 g/mol. Its IUPAC name is (1S)-6,6-dichloro-3-methyl-2-propan-2-yl-3-azabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name(1S)-6,6-dichloro-3-methyl-2-propan-2-yl-3-azabicyclo[3.1.0]hexane
PubChem CID134421953
Molecular FormulaC9H15Cl2N
Molecular Weight208.13 g/mol
Exact Mass207.06
IUPAC Name(1S)-6,6-dichloro-3-methyl-2-propan-2-yl-3-azabicyclo[3.1.0]hexane
SMILESCC(C)C1[C@@H]2C(CN1C)C2(Cl)Cl
InChIInChI=1S/C9H15Cl2N/c1-5(2)8-7-6(4-12(8)3)9(7,10)11/h5-8H,4H2,1-3H3/t6?,7-,8?/m0/s1
InChIKeyKJCAFGVXOMUDNV-WTIBDHCWSA-N
XLogP2.38
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.13
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze (1S)-6,6-dichloro-3-methyl-2-propan-2-yl-3-azabicyclo[3.1.0]hexane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S,2R,5R)-3-methyl-2-propan-2-yl-3-azabicyclo[3.1.0]hexane
CID 68574217
(2R)-1-methyl-2-propan-2-ylaziridine
CID 140882357
(1R,2R,5S)-6,6-dimethyl-2,3-di(propan-2-yl)-3-azabicyclo[3.1.0]hexane
CID 170300237
2-(2,4-dichloro-1,3-dimethyl-1,3-diazinan-5-yl)oxiran-2-amine
CID 90992702
6,6-dimethyl-2-propan-2-yl-3-azabicyclo[3.1.0]hexane-3-carbaldehyde
CID 167076162
(2R,6R)-2,6-dichloro-9-methyl-9-azabicyclo[3.3.1]nonane
CID 131119150
methyl 4-amino-1-methyl-5-propan-2-ylpyrrolidine-3-carboxylate
CID 83847972
7,7-dichloro-6-methyl-3-propan-2-yl-3-azabicyclo[4.1.0]heptane
CID 127000189
1-[(1S,5R)-2-acetyl-6,6-dichloro-3-azabicyclo[3.1.0]hexan-3-yl]propan-1-one;ethane
CID 143104827
(1S,2S,4R,5S,7R,9S)-3,3,6,6,10,10-hexachlorotetracyclo[7.1.0.02,4.05,7]decane
CID 11945003
4-cyclobutyl-3-(3,6,6-trimethyl-3-azabicyclo[3.1.0]hexan-2-yl)butan-2-one
CID 142268271
(2R,3R,4S)-2-(1-fluoroethyl)-1-methyl-3-phenyl-4-propan-2-ylpyrrolidine
CID 118371675

Frequently Asked Questions

What is the IUPAC name of (1S)-6,6-dichloro-3-methyl-2-propan-2-yl-3-azabicyclo[3.1.0]hexane?
The IUPAC name of (1S)-6,6-dichloro-3-methyl-2-propan-2-yl-3-azabicyclo[3.1.0]hexane (CID 134421953) is (1S)-6,6-dichloro-3-methyl-2-propan-2-yl-3-azabicyclo[3.1.0]hexane.
What is the SMILES notation for (1S)-6,6-dichloro-3-methyl-2-propan-2-yl-3-azabicyclo[3.1.0]hexane?
The canonical SMILES for (1S)-6,6-dichloro-3-methyl-2-propan-2-yl-3-azabicyclo[3.1.0]hexane is CC(C)C1[C@@H]2C(CN1C)C2(Cl)Cl.
What is the InChIKey of (1S)-6,6-dichloro-3-methyl-2-propan-2-yl-3-azabicyclo[3.1.0]hexane?
The InChIKey is KJCAFGVXOMUDNV-WTIBDHCWSA-N. The full InChI is InChI=1S/C9H15Cl2N/c1-5(2)8-7-6(4-12(8)3)9(7,10)11/h5-8H,4H2,1-3H3/t6?,7-,8?/m0/s1.
What are the key properties of (1S)-6,6-dichloro-3-methyl-2-propan-2-yl-3-azabicyclo[3.1.0]hexane?
(1S)-6,6-dichloro-3-methyl-2-propan-2-yl-3-azabicyclo[3.1.0]hexane has a molecular weight of 208.13 g/mol, XLogP of 2.38, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-6,6-dichloro-3-methyl-2-propan-2-yl-3-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 134421953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).